(3S)-3-amino-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C26H44N8O10 — CID 15455061

About (3S)-3-amino-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

(3S)-3-amino-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 15455061) has the molecular formula C26H44N8O10 and a molecular weight of 628.68 g/mol. Its IUPAC name is (3S)-3-amino-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• PubChem CID: 15455061
• Molecular Formula: C26H44N8O10
• Molecular Weight: 628.68 g/mol
• Exact Mass: 628.32
• IUPAC Name: (3S)-3-amino-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)NCCCO
• InChI: InChI=1S/C26H44N8O10/c1-13(2)21(25(43)30-12-19(37)29-7-5-9-35)33-22(40)14(3)31-23(41)16(11-18(28)36)32-24(42)17-6-4-8-34(17)26(44)15(27)10-20(38)39/h13-17,21,35H,4-12,27H2,1-3H3,(H2,28,36)(H,29,37)(H,30,43)(H,31,41)(H,32,42)(H,33,40)(H,38,39)/t14-,15-,16-,17-,21-/m0/s1
• InChIKey: SZRRESSTAINOMF-QHXHSKPESA-N
• XLogP: -4.60
• TPSA: 292.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.68
LogP ≤ 5	-4.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 15455061) is (3S)-3-amino-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)NCCCO.

What is the InChIKey of (3S)-3-amino-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The InChIKey is SZRRESSTAINOMF-QHXHSKPESA-N. The full InChI is InChI=1S/C26H44N8O10/c1-13(2)21(25(43)30-12-19(37)29-7-5-9-35)33-22(40)14(3)31-23(41)16(11-18(28)36)32-24(42)17-6-4-8-34(17)26(44)15(27)10-20(38)39/h13-17,21,35H,4-12,27H2,1-3H3,(H2,28,36)(H,29,37)(H,30,43)(H,31,41)(H,32,42)(H,33,40)(H,38,39)/t14-,15-,16-,17-,21-/m0/s1.

What are the key properties of (3S)-3-amino-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

(3S)-3-amino-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 628.68 g/mol, XLogP of -4.60, 18 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 15455061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).